MMsINC Database Search


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MMsINC code: MMs03399414

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

Oc1ccc(cc1)C(CCCCCC)C

InChI:

InChI=1/C14H22O/c1-3-4-5-6-7-12(2)13-8-10-14(15)11-9-13/h8-12,15H,3-7H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0649 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -5.10339	SlogP: 4.4661	Reactive groups: 0

Topological Properties
Globularity: 0.0688881	Sterimol/B1: 3.03575	Sterimol/B2: 3.46233	Sterimol/B3: 3.57587
Sterimol/B4: 4.42968	Sterimol/L: 16.7284

Surface and Volume Properties
Accessible surface: 481.852	Positive charged surface: 343.52	Negative charged surface: 138.333	Volume: 238.875
Hydrophobic surface: 389.158	Hydrophilic surface: 92.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.